CID 52983816

1104926-91-1

Structural Information

Molecular Formula

C₇H₄N₂O₃S

SMILES

C1=C(C2=C(S1)N=CNC2=O)C(=O)O

InChI

InChI=1S/C7H4N2O3S/c10-5-4-3(7(11)12)1-13-6(4)9-2-8-5/h1-2H,(H,11,12)(H,8,9,10)

InChIKey

OJNWNTNUJCAOSU-UHFFFAOYSA-N

Compound name

4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 195.99426 Da
Monoisotopic Mass: 0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	197.00154	137.2
[M+Na]+	218.98348	149.3
[M+NH4]+	214.02808	144.3
[M+K]+	234.95742	144.8
[M-H]-	194.98698	136.4
[M+Na-2H]-	216.96893	141.4
[M]+	195.99371	138.9
[M]-	195.99481	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe